(4S,5R,6S)-5-benzoyl-4-hydroxy-6-(4-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

C18H14F3N3O5 — CID 6556815

IUPAC(4S,5R,6S)-5-benzoyl-4-hydroxy-6-(4-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1NC(c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccccc2)[C@](O)(C(F)(F)F)N1
InChIInChI=1S/C18H14F3N3O5/c19-18(20,21)17(27)13(15(25)11-4-2-1-3-5-11)14(22-16(26)23-17)10-6-8-12(9-7-10)24(28)29/h1-9,13-14,27H,(H2,22,23,26)/t13-,14?,17-/m0/s1
InChIKeyKCHCKPCXEDFKQB-PYCCJBKGSA-N
MW409.32 g/mol
LogP2.70
Rot. Bonds4

About (4S,5R,6S)-5-benzoyl-4-hydroxy-6-(4-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

(4S,5R,6S)-5-benzoyl-4-hydroxy-6-(4-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 6556815) has the molecular formula C18H14F3N3O5 and a molecular weight of 409.32 g/mol. Its IUPAC name is (4S,5R,6S)-5-benzoyl-4-hydroxy-6-(4-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S,5R,6S)-5-benzoyl-4-hydroxy-6-(4-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID6556815
Molecular FormulaC18H14F3N3O5
Molecular Weight409.32 g/mol
Exact Mass409.09
IUPAC Name(4S,5R,6S)-5-benzoyl-4-hydroxy-6-(4-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1NC(c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccccc2)[C@](O)(C(F)(F)F)N1
InChIInChI=1S/C18H14F3N3O5/c19-18(20,21)17(27)13(15(25)11-4-2-1-3-5-11)14(22-16(26)23-17)10-6-8-12(9-7-10)24(28)29/h1-9,13-14,27H,(H2,22,23,26)/t13-,14?,17-/m0/s1
InChIKeyKCHCKPCXEDFKQB-PYCCJBKGSA-N
XLogP2.70
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4S,5R,6S)-5-benzoyl-4-hydroxy-6-(4-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,5S,6R)-5-benzoyl-4-hydroxy-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7112485
(4S,5R,6S)-4-hydroxy-6-(4-nitrophenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 100806372
(4S,5S,6R)-5-benzoyl-4-hydroxy-6-phenyl-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6589710
(4S,5S,6R)-5-benzoyl-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 1042493
(4R,5S,6R)-4-hydroxy-6-(4-nitrophenyl)-5-(pyridine-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7722073
4-hydroxy-6-(4-nitrophenyl)-5-(pyridine-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 4582541
(4R,5R,6S)-5-benzoyl-6-(4-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7117392
(4R,5S,6R)-5-benzoyl-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 98734131
(4S,5S,6S)-5-benzoyl-4-hydroxy-6-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7112495
(4R,5R,6S)-5-(4-chlorobenzoyl)-4-hydroxy-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 98133160
5-benzoyl-4-hydroxy-6-[5-(3-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 2917865
(4R,5R,6R)-4-hydroxy-5-(4-methoxybenzoyl)-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51447691

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-5-benzoyl-4-hydroxy-6-(4-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4S,5R,6S)-5-benzoyl-4-hydroxy-6-(4-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 6556815) is (4S,5R,6S)-5-benzoyl-4-hydroxy-6-(4-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4S,5R,6S)-5-benzoyl-4-hydroxy-6-(4-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4S,5R,6S)-5-benzoyl-4-hydroxy-6-(4-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1NC(c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccccc2)[C@](O)(C(F)(F)F)N1.
What is the InChIKey of (4S,5R,6S)-5-benzoyl-4-hydroxy-6-(4-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is KCHCKPCXEDFKQB-PYCCJBKGSA-N. The full InChI is InChI=1S/C18H14F3N3O5/c19-18(20,21)17(27)13(15(25)11-4-2-1-3-5-11)14(22-16(26)23-17)10-6-8-12(9-7-10)24(28)29/h1-9,13-14,27H,(H2,22,23,26)/t13-,14?,17-/m0/s1.
What are the key properties of (4S,5R,6S)-5-benzoyl-4-hydroxy-6-(4-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4S,5R,6S)-5-benzoyl-4-hydroxy-6-(4-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 409.32 g/mol, XLogP of 2.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-5-benzoyl-4-hydroxy-6-(4-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 6556815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).